70694056 -OEChem-05072404042D 128132 0 1 0 0 0 0 0999 V2000 7.9811 6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 10.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 6.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 16.8819 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5023 15.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 5.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 7.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 8.4410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8822 11.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0061 9.4653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0181 10.5069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8783 12.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9061 8.9410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7941 10.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9187 7.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8062 9.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 12.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 13.5483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8863 14.0795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7864 12.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 8.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7904 13.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 7.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1502 11.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8663 11.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 7.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 9.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 11.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 12.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 14.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 15.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 15.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9186 7.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4253 6.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9488 15.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7465 14.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 15.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 16.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 5.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1151 4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2491 4.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3831 5.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3831 4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9811 3.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5170 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8472 2.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8472 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1151 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9811 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2491 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7526 10.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6455 8.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4062 10.4079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9964 11.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0220 8.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4158 9.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 13.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9932 11.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3976 12.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 9.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 8.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4008 13.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0017 14.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 7.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 10.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4765 11.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 11.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 7.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 7.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 10.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 10.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 9.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7585 11.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4748 11.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9691 12.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 12.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 14.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 13.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5009 15.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1018 15.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9234 7.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 7.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9139 8.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 6.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 6.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 7.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 16.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 16.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0627 14.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2798 14.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4303 15.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 15.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 15.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 14.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3841 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8472 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 1.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 1.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6527 8.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5788 8.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8058 8.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4258 7.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 8.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 48 1 1 6 0 0 0 2 33 2 0 0 0 0 3 48 1 0 0 0 0 3 51 1 0 0 0 0 4 47 1 0 0 0 0 5 47 2 0 0 0 0 49 6 1 6 0 0 0 53 6 1 1 0 0 0 50 7 1 1 0 0 0 7110 1 0 0 0 0 52 8 1 6 0 0 0 8111 1 0 0 0 0 9 53 1 0 0 0 0 9 57 1 0 0 0 0 10 54 1 0 0 0 0 10116 1 0 0 0 0 11 54 2 0 0 0 0 55 12 1 6 0 0 0 12117 1 0 0 0 0 56 13 1 1 0 0 0 13120 1 0 0 0 0 58 14 1 6 0 0 0 14121 1 0 0 0 0 15 59 1 0 0 0 0 15122 1 0 0 0 0 16127 1 0 0 0 0 16128 1 0 0 0 0 17123 1 0 0 0 0 17124 1 0 0 0 0 17125 1 0 0 0 0 17126 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 19 36 1 1 0 0 0 20 33 1 0 0 0 0 20 60 1 6 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 21 37 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 6 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 32 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 38 2 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 27 66 1 1 0 0 0 28 31 1 0 0 0 0 28 40 1 0 0 0 0 28 45 1 1 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 44 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 44 1 0 0 0 0 41 46 1 6 0 0 0 41 47 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 50 1 0 0 0 0 49105 1 0 0 0 0 50 52 1 0 0 0 0 50106 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 1 0 0 0 51107 1 0 0 0 0 52108 1 0 0 0 0 53 55 1 0 0 0 0 53109 1 0 0 0 0 55 56 1 0 0 0 0 55112 1 0 0 0 0 56 58 1 0 0 0 0 56113 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 1 0 0 0 57114 1 0 0 0 0 58115 1 0 0 0 0 59118 1 0 0 0 0 59119 1 0 0 0 0 M CHG 2 4 -1 17 1 M END > 70694056 > 1 > 1640 > 16 > 9 > 6 > AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAQCAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA== > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate > InChI=1S/C42H64O15.H3N.H2O/c1-37(2)23-8-11-42(7)32(21(44)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-35-31(28(48)27(47)30(56-35)33(50)51)57-34-29(49)26(46)25(45)22(18-43)54-34;;/h16,20,22-32,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53);1H3;1H2/t20-,22+,23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1 > CJHBZVGEWCEETI-URSZRVLFSA-N > 843.46163511 > C42H69NO16 > 844.0 > CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[NH4+].O > C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)[O-].[NH4+].O > 255 > 843.46163511 > 0 > 59 > 19 > 0 > 0 > 0 > 0 > 3 > -1 > 1 5 255 > 32 1 5 48 1 6 55 12 6 56 13 5 58 14 6 18 34 5 19 36 5 20 60 6 21 37 6 22 61 6 27 66 5 28 45 5 41 46 6 51 54 5 57 59 5 49 6 6 53 6 5 50 7 5 52 8 6 $$$$